6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one

C14H15N3OS — CID 55024880

IUPAC6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCn1cccc1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H15N3OS/c1-17-6-2-3-11(17)8-15-10-4-5-13-12(7-10)16-14(18)9-19-13/h2-7,15H,8-9H2,1H3,(H,16,18)
InChIKeyZDIGOTQQTMQSEL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.68
Rot. Bonds3

About 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 55024880) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID55024880
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESCn1cccc1CNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H15N3OS/c1-17-6-2-3-11(17)8-15-10-4-5-13-12(7-10)16-14(18)9-19-13/h2-7,15H,8-9H2,1H3,(H,16,18)
InChIKeyZDIGOTQQTMQSEL-UHFFFAOYSA-N
XLogP2.68
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one (CID 55024880) is 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one is Cn1cccc1CNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZDIGOTQQTMQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17-6-2-3-11(17)8-15-10-4-5-13-12(7-10)16-14(18)9-19-13/h2-7,15H,8-9H2,1H3,(H,16,18).
What are the key properties of 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 273.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 55024880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).